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• TOPAS-Academic軟件是澳大利亞Coelho Software公司在德國Bruker-TOPAS軟件基礎上推出的專門針對教育科研單位的全譜分析軟件，用于對X射線衍射(XRD)譜線和對樣品晶體結構進行高級分析。
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• 介紹
• TOPAS - Academic的 V6 版現(xiàn)在已經(jīng)可以授予學位授予機構，包括大學、大學管理學院、實驗室和學校。TOPAS - Academic 包括了Bruker - axs TOPAS的所有功能，包括所有的圖形和OpenGL結構編輯器和查看器。啟動模式是實現(xiàn)TOPAS的全部功能。
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• 什么是TOPAS-Academic？
• TOPAS -Academic是一個基于Windows XP的(或稍后)通用的非線性計算機系統(tǒng)，由腳本語言驅動。它的主要焦點是結晶學、固態(tài)化學和優(yōu)化。他的核心是由計算機代數(shù)系統(tǒng)封裝的極好的極小化例程;它是使主題依賴模塊如Rietveld細化發(fā)光的基礎。主要功能包括:
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• 函數(shù)極小化的計算機代數(shù)系統(tǒng)，以及線性/非線性約束的應用。
• 一種用于實驗室x射線衍射、同步加速器、單晶體和中子固定波長和TOF數(shù)據(jù)的全功能Rietveld程序。
• 一種模擬退火算法，適用于所有系統(tǒng)，包括粉末、中子、中子和單晶數(shù)據(jù)的實際空間中的結構溶液。
• 索引算法。
• 一個叫TC的命令行程序。EXE包含了TA的內核，用于批處理。
• 可以在這里找到關于TOPAS -學術性的教程，由John Evans提供。
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• 作用
• 對于在晶體學、固態(tài)化學、優(yōu)化和功能極小化方面工作的科學家和博士來說，TOPAS -學術性研究是一個重要的課題。對助教的要求不需要晶體模塊，也不應向作者提供教學輔助。
• 輸入到TOPAS -學術-寫INP腳本
• Bruker - axs TOPAS的電力用戶使用啟動模式，數(shù)據(jù)輸入是通過一個編輯器來編寫輸入腳本INP格式的。有一個好的編輯器和幫助系統(tǒng)，寫INP腳本是直接的。
• 編輯是個人的選擇，期望所有用戶都滿足于任何特定的要求是不明智的。然而，為了規(guī)范INP文件的編輯，并鼓勵使用一個好的編輯器和編輯macors的編輯器，開源編輯jEdit(根據(jù)GNU通用公共許可證的許可，GNU GPL)被推薦。
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• TOPAS-Academic / TOPAS比較
• 對于相同的版本號，TA的內核和Bruker - axs TOPAS之間沒有區(qū)別。TA永遠是新的內核。
• 對于單晶細化、結構解決方案、中子TOF和非標準Rietveld的細化，沒有任何差異。
• 在如何處理數(shù)據(jù)輸入如何處理峰值匹配方面有一些不同。
• 對于標準的Rietveld細化，TOPAS提供了Windows對話框的使用。
• 索引是不同的，但在整體上是相似的——在這里再次看到教程。
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• 操作系統(tǒng)要求如下：
• Version 6 runs on 32 or 64 bit Windows 7, 8 or 10
• The 64 bit version utilizes 64 bit addressing allowing all of memory to be utilized
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• 軟件操作界面：
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• 英文簡介：
• Version 6 of TOPAS-Academic is now available to:
• 1) Degree-granting institutions comprising universities, university run institutes, laboratories and schools.
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• 2) Synchrotron and neutron research centers.
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• In both cases use is for research purposes and not for commercial clients of the institution. TOPAS-Academic comprises all the functionality of BRUKER-AXS TOPAS operating in Launch mode including all graphics and OpenGL structure editor and viewer. Launch mode is where the full functionality of TOPAS is realized.
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• What is TOPAS-Academic?
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• TOPAS-Academic is a Windows based general non-linear least squares system driven by a scripting language. Its main focus is in crystallography, solid state chemistry and optimization. At the core of TA is its superb minimization routines wrapped by a computer algebra system; it is this foundation that makes subject dependent modules such as Rietveld refinement shine. The main features include:
• Computer algebra system for function minimization and for the application of linear/non-linear constraints.
• A fully functional Rietveld program for laboratory x-ray diffraction, synchrotron, single crystal and neutron fixed wavelength and TOF data.
• A simulated annealing algorithm for all systems including structure solution in real space from powder, neutron, neutron TOF and single crystal data.
• An indexing algorithm.
• A command line program called TC.EXE which comprises the Kernel of TA; used for batch processing.
• Tutorials describing the functionality of TOPAS-Academic, courtesy of John Evans, can be found here.
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• Who is it for?
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• TOPAS-Academic is for scientists and PhD students working in the fields of crystallography, solid state chemistry, optimization and function minimization in general. Requests for TA without crystallographic modules or as a teaching aid should be made to the author.
• Input to TOPAS-Academic - Writing INP scripts
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• TOPAS-Academic/TOPAS comparison?
• There is no difference between the kernel of TA and Bruker-AXS TOPAS for the same version number. TA will always comprise the latest kernel.
• There are no differences in regards to single crystal refinement, structure solution, neutron TOF and non-standard Rietveld refinement.
• There are some differences in how data input is handled for peak fitting as seen in the tutorials .
• For standard Rietveld refinement then TOPAS offers the use of Windows dialogs.
• Indexing is different but on the whole similar - again see the tutorials.